methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate

C14H18ClN3O3 — CID 108899356

IUPACmethyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClN3O3/c1-21-14(20)18-8-6-17(7-9-18)13(19)16-10-11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3,(H,16,19)
InChIKeyVGZCMLNZERWRRP-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.93
Rot. Bonds2

About methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate

methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate (PubChem CID 108899356) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate
PubChem CID108899356
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Namemethyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClN3O3/c1-21-14(20)18-8-6-17(7-9-18)13(19)16-10-11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3,(H,16,19)
InChIKeyVGZCMLNZERWRRP-UHFFFAOYSA-N
XLogP1.93
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113104912
4-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108177
methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113107978
N-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108899252
N-[(4-chlorophenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
CID 119058526
N-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113107969
N-[(4-chlorophenyl)methyl]-3-(methoxymethyl)piperidine-1-carboxamide
CID 90505510
N-[(4-chlorophenyl)methyl]-4-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113107927
N,4-bis[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27516945
(3S,4S)-N-[(4-chlorophenyl)methyl]-3,4-dihydroxypiperidine-1-carboxamide
CID 56909428
N-[(4-chlorophenyl)methyl]-4-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113107948
N-[(4-chlorophenyl)methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 108899201

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate (CID 108899356) is methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is VGZCMLNZERWRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-21-14(20)18-8-6-17(7-9-18)13(19)16-10-11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3,(H,16,19).
What are the key properties of methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate?
methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 311.77 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108899356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).